N-(1,1-difluoropropan-2-yl)-4-ethylsulfanylbutan-2-amine

C9H19F2NS — CID 102870132

IUPACN-(1,1-difluoropropan-2-yl)-4-ethylsulfanylbutan-2-amine
SMILESCCSCCC(C)NC(C)C(F)F
InChIInChI=1S/C9H19F2NS/c1-4-13-6-5-7(2)12-8(3)9(10)11/h7-9,12H,4-6H2,1-3H3
InChIKeyQSMAKGRBNZBUTB-UHFFFAOYSA-N
MW211.32 g/mol
LogP2.76
Rot. Bonds7

About N-(1,1-difluoropropan-2-yl)-4-ethylsulfanylbutan-2-amine

N-(1,1-difluoropropan-2-yl)-4-ethylsulfanylbutan-2-amine (PubChem CID 102870132) has the molecular formula C9H19F2NS and a molecular weight of 211.32 g/mol. Its IUPAC name is N-(1,1-difluoropropan-2-yl)-4-ethylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-(1,1-difluoropropan-2-yl)-4-ethylsulfanylbutan-2-amine
PubChem CID102870132
Molecular FormulaC9H19F2NS
Molecular Weight211.32 g/mol
Exact Mass211.12
IUPAC NameN-(1,1-difluoropropan-2-yl)-4-ethylsulfanylbutan-2-amine
SMILESCCSCCC(C)NC(C)C(F)F
InChIInChI=1S/C9H19F2NS/c1-4-13-6-5-7(2)12-8(3)9(10)11/h7-9,12H,4-6H2,1-3H3
InChIKeyQSMAKGRBNZBUTB-UHFFFAOYSA-N
XLogP2.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.32
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-difluoropropan-2-yl)-4-ethylsulfanylbutan-2-amine?
The IUPAC name of N-(1,1-difluoropropan-2-yl)-4-ethylsulfanylbutan-2-amine (CID 102870132) is N-(1,1-difluoropropan-2-yl)-4-ethylsulfanylbutan-2-amine.
What is the SMILES notation for N-(1,1-difluoropropan-2-yl)-4-ethylsulfanylbutan-2-amine?
The canonical SMILES for N-(1,1-difluoropropan-2-yl)-4-ethylsulfanylbutan-2-amine is CCSCCC(C)NC(C)C(F)F.
What is the InChIKey of N-(1,1-difluoropropan-2-yl)-4-ethylsulfanylbutan-2-amine?
The InChIKey is QSMAKGRBNZBUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19F2NS/c1-4-13-6-5-7(2)12-8(3)9(10)11/h7-9,12H,4-6H2,1-3H3.
What are the key properties of N-(1,1-difluoropropan-2-yl)-4-ethylsulfanylbutan-2-amine?
N-(1,1-difluoropropan-2-yl)-4-ethylsulfanylbutan-2-amine has a molecular weight of 211.32 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-difluoropropan-2-yl)-4-ethylsulfanylbutan-2-amine is sourced from PubChem (CID 102870132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).